Software Scientist in the field of first-principles materials modelling (0.8 - 1.0 FTE)

In this position, you will be part of two groups within the Department of Chemistry: the Condensed Matter and Interfaces (CMI) and Materials Chemistry and Catalysis (MCC). In the Condensed Matter and Interfaces group we develop and use first-principles (Density Functional Theory) software to predict the electronic, magnetic, topological, spectroscopic and quantum properties of Quantum Materials and their possible exploitation in future nanoelectronic devices. In the Materials Chemistry and Catalysis group we develop and use first-principles and model Hamiltonian software to describe the electronic, magnetic, spectroscopic and catalytic properties of Energy Materials and their possible exploitation as battery and catalyst systems using machine learning techniques.

The theoretical work is performed in synergy with experimental investigation of the same materials. Software development is an essential tool to perform cutting edge research and to be used to train next-generation students in the design of Quantum and Energy Materials.

In this position you get the opportunity to join an exciting and very driven international team at the forefront of research in the field of Quantum Materials design. You will join the Debye Institute of Nanomaterials Science in Utrecht, and closely collaborate with PhD students and post-doctoral researchers with interdisciplinary background (physicist, chemists, material scientists, computer scientists). The position will allow you to learn and build strong competences on technological aspects related to scientific software engineering, development and deployment.

In this position you will be responsible for developing, testing, documenting, and maintaining first-principles open-source software to computing quantum materials. You are the local software expert and technical manager and coordinate local software development with the international team of core-developers of SIESTA or YAMBO. In addition, you support the team members in the advanced use of (first-principles) software, such as SIESTA, QuantumEspresso, Abinit, YAMBO, VASP, Quanty and machine learning codes (e.g., The Atomic Energy Network (ænet) or others). In this position you also will:

Train and assist team members in managing their data and making them publicly accessible. Participate in managing local hardware resources, Linux system administration and installation of scientific software. You co-write applications to access national (surfSARA) and European (PRACE) High-Performance Computing resources. Develop and maintain tutorials and educational materials on first-principles simulations of Quantum Materials, within the Materials for the quantum age (QuMAT) project. Interface machine learning codes with experimental equipment and code user-friendly interfaces for spectroscopic analysis, machine learning and electronic structure calculations.

If desired, you can incorporate scientific research challenges in your efforts.